-
Notifications
You must be signed in to change notification settings - Fork 26
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Export of non-existing ion mobility data #266
Comments
PS: Proteowizard and MSConvert are version 3.0.21079 |
what version of |
2.28.0 |
Can I have some context ? Would that happen if you exported |
Reproducible example: library(MSnbase)
fl <- system.file("sciex", "20171016_POOL_POS_1_105-134.mzML", package = "msdata")
data <- readMSData(fl, mode = "onDisk")
data <- pickPeaks(smooth(data))
writeMSData(data, file = "test.mzML", copy = TRUE) the mzML file contains now this funny ion mobility drift time spectra variable. |
No, there was no ion mobility data in the original files. It is from a Sciex X500R QToF. I perform smoothing and centroiding using |
note that the ion mobility drift time is a default header column (spectra variable) that is returned by |
I guess it is normally no hurting, but mzMine for example cannot deal with the |
@sneumann , do you know by chance what the correct encoding for a missing value would be in mzML? I assumed that |
Hm - strange. If the |
I checked the original .mzML file, there is no single mobility thing mentioned... strange... I have it already after reading the data with |
After performing smoothing and centroiding, still all of the are |
I checked it via |
yes, it seems to be a bug in my Rcpp code - in fact, |
- Don't export/write header variables with missing values (issue sneumann#266).
Fixed in PR #267 |
I'm using the
MSnbase
writeMSData
function to export to .mzML after some processing. Using this export the .mzML than contains information on ion mobility, thought it was only normal QToF data. Values are set tonan
.Here is an example:
<cvParam cvRef="MS" accession="MS:1002476" name="ion mobility drift time" value="nan" unitCvRef="UO" unitAccession="UO:0000028" unitName="millisecond"/>
Discussion with @jorainer have led to this issue.
Any ideas?
The text was updated successfully, but these errors were encountered: